Mrv1652306031607112D          

 29 30  0  0  0  0            999 V2000
    1.7605    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -0.7954    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.0809    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    5.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  4  0  0  0
 20 17  2  0  0  0  0
 21  5  1  0  0  0  0
 21  6  1  0  0  0  0
 21  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 10  1  0  0  0  0
 24 14  2  0  0  0  0
 25 17  1  0  0  0  0
 26 22  2  0  0  0  0
 27 22  2  0  0  0  0
 28  7  1  0  0  0  0
 28  8  1  0  0  0  0
 29 14  1  0  0  0  0
 29 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043714

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC(N=C(O)C(Cl)Cl)C(OC(=O)CN1CCOCC1)C1=CC=C(C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H21Cl2N3O7/c18-16(19)17(25)20-13(10-23)15(11-1-3-12(4-2-11)22(26)27)29-14(24)9-21-5-7-28-8-6-21/h1-4,13,15-16,23H,5-10H2,(H,20,25)

> <INCHI_KEY>
ITLKERMFQPDNAG-UHFFFAOYSA-N

> <FORMULA>
C17H21Cl2N3O7

> <MOLECULAR_WEIGHT>
450.27

> <EXACT_MASS>
449.0756554

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.74316754634938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dichloro-N-(3-hydroxy-1-{[2-(morpholin-4-yl)acetyl]oxy}-1-(4-nitrophenyl)propan-2-yl)ethanimidic acid

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
-0.4719155768034963

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.000818953390631

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.24751498178553266

> <JCHEM_PKA_STRONGEST_BASIC>
4.342983999981802

> <JCHEM_POLAR_SURFACE_AREA>
137.41

> <JCHEM_REFRACTIVITY>
105.37739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dichloro-N-(3-hydroxy-1-{[2-(morpholin-4-yl)acetyl]oxy}-1-(4-nitrophenyl)propan-2-yl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
chloramphenicol 4-morpholineacetate

> <CAS>
98145-68-7

$$$$